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BioLiP Library

PDB CCD ID: 67J
Number of entries in BioLiP: 2
Chemical formula: C18 H15 F4 N3 O2 S
InChI: InChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27)
InChIKey: ZBZNBRLJRWPWRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F
OpenEye OEToolkits 2.0.4CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F)C
ACDLabs 12.01C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cc3cccc(c3F)C(F)(F)F)NCC
Name:N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL3797818
ZINC: ZINC000584904989
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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